CaP2I9
Alexandria ALEXAlex-ID: agm101229865 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_251_spg65
PI3 I CaI2
2025-05-20 16:40:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101229865).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm101229865
data_agm101229865
_cell_length_a 4.39909
_cell_length_b 11.89662
_cell_length_c 13.51014
_cell_angle_alpha 120.42299
_cell_angle_beta 94.51949
_cell_angle_gamma 85.29557
_cell_volume 607.06503
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.99154 0.00773 0.94162 1.00000
P1 P 0.06438 0.32214 0.61727 1.00000
P2 P 0.07191 0.67130 0.24151 1.00000
I1 I 0.52500 0.05284 0.12223 1.00000
I2 I 0.74145 0.12757 0.52171 1.00000
I3 I 0.20462 0.44258 0.08324 1.00000
I4 I 0.43122 0.15558 0.86931 1.00000
I5 I 0.49656 0.81703 0.76122 1.00000
I6 I 0.38632 0.69795 0.41133 1.00000
I7 I 0.30044 0.81645 0.18922 1.00000
I8 I 0.06020 0.39180 0.47350 1.00000
I9 I 0.72636 0.49704 0.76785 1.00000
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